# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1524082'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H10 B Mn N2 O3'
_chemical_formula_sum            'C9 H10 B Mn N2 O3'
_chemical_formula_weight         259.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.2584(3)
_cell_length_b                   12.7142(3)
_cell_length_c                   13.3824(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.196(2)
_cell_angle_gamma                90
_cell_volume                     2232.83(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    145(2)
_cell_measurement_reflns_used    3518
_cell_measurement_theta_min      4.8300
_cell_measurement_theta_max      69.5950

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    9.572
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      145(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4899
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.843
_diffrn_reflns_theta_max         69.728
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2059
_reflns_number_gt                1950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
;
_computing_cell_refinement       
;
'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
;
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2016)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+1.0887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2059
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16652(14) -0.14453(13) 0.16677(14) 0.0268(4) Uani 1 1 d . . . . .
H1A H 0.1270 -0.1602 0.2215 0.040 Uiso 1 1 calc R U . . .
H1B H 0.2368 -0.1690 0.1855 0.040 Uiso 1 1 calc R U . . .
H1C H 0.1358 -0.1804 0.1050 0.040 Uiso 1 1 calc R U . . .
C2 C 0.07699(13) 0.01615(14) 0.13275(12) 0.0222(3) Uani 1 1 d . . . . .
C3 C -0.02078(14) -0.03327(16) 0.12761(13) 0.0268(4) Uani 1 1 d . . . . .
H3 H -0.0253 -0.1076 0.1329 0.032 Uiso 1 1 calc R U . . .
C4 C -0.10668(14) 0.02580(17) 0.11522(13) 0.0309(4) Uani 1 1 d . . . . .
H4 H -0.1712 -0.0075 0.1127 0.037 Uiso 1 1 calc R U . . .
C5 C -0.10152(14) 0.13645(17) 0.10603(14) 0.0341(4) Uani 1 1 d . . . . .
H5 H -0.1617 0.1780 0.0991 0.041 Uiso 1 1 calc R U . . .
C6 C -0.00905(14) 0.18186(16) 0.10738(14) 0.0308(4) Uani 1 1 d . . . . .
H6 H -0.0051 0.2559 0.0995 0.037 Uiso 1 1 calc R U . . .
C101 C 0.34135(15) -0.04424(14) 0.06157(15) 0.0288(4) Uani 1 1 d . . . . .
C102 C 0.36466(13) -0.01073(14) 0.25449(14) 0.0295(4) Uani 1 1 d . . . . .
C103 C 0.40134(14) 0.13693(15) 0.13306(15) 0.0309(4) Uani 1 1 d . . . . .
B1 B 0.18221(16) 0.17253(16) 0.11973(16) 0.0277(4) Uani 1 1 d . . . . .
Mn1 Mn 0.29511(2) 0.05092(2) 0.14384(2) 0.02236(12) Uani 1 1 d . . . . .
N1 N 0.07912(11) 0.12385(12) 0.11983(11) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.16647(11) -0.03086(11) 0.14918(11) 0.0222(3) Uani 1 1 d . . . . .
O101 O 0.36774(11) -0.10480(12) 0.00742(11) 0.0420(4) Uani 1 1 d . . . . .
O102 O 0.40989(12) -0.04764(11) 0.32542(12) 0.0415(4) Uani 1 1 d . . . . .
O103 O 0.46833(11) 0.19157(12) 0.12512(12) 0.0443(4) Uani 1 1 d . . . . .
H100 H 0.1802(17) 0.2572(19) 0.1059(17) 0.039(6) Uiso 1 1 d . . . . .
H200 H 0.2354(16) 0.1466(17) 0.1968(16) 0.032(5) Uiso 1 1 d . . . . .
H300 H 0.2268(15) 0.1295(17) 0.0552(15) 0.025(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.464(2) . ?
C2 N2 1.319(2) . ?
C2 N1 1.381(2) . ?
C2 C3 1.433(3) . ?
C3 C4 1.355(3) . ?
C4 C5 1.415(3) . ?
C5 C6 1.353(3) . ?
C6 N1 1.372(2) . ?
C101 O101 1.146(2) . ?
C101 Mn1 1.801(2) . ?
C102 O102 1.148(2) . ?
C102 Mn1 1.8078(19) . ?
C103 O103 1.144(2) . ?
C103 Mn1 1.8050(19) . ?
B1 N1 1.501(2) . ?
B1 Mn1 2.144(2) . ?
Mn1 N2 2.0075(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C2 N1 115.87(15) . . ?
N2 C2 C3 126.54(17) . . ?
N1 C2 C3 117.59(16) . . ?
C4 C3 C2 120.12(18) . . ?
C3 C4 C5 120.78(18) . . ?
C6 C5 C4 118.57(17) . . ?
C5 C6 N1 121.80(18) . . ?
O101 C101 Mn1 177.80(18) . . ?
O102 C102 Mn1 178.38(17) . . ?
O103 C103 Mn1 179.25(18) . . ?
N1 B1 Mn1 108.59(12) . . ?
C101 Mn1 C103 91.18(8) . . ?
C101 Mn1 C102 91.79(8) . . ?
C103 Mn1 C102 90.89(8) . . ?
C101 Mn1 N2 92.22(7) . . ?
C103 Mn1 N2 173.31(7) . . ?
C102 Mn1 N2 94.76(7) . . ?
C101 Mn1 B1 133.12(8) . . ?
C103 Mn1 B1 94.99(8) . . ?
C102 Mn1 B1 134.38(8) . . ?
N2 Mn1 B1 78.48(7) . . ?
C6 N1 C2 121.06(15) . . ?
C6 N1 B1 122.58(16) . . ?
C2 N1 B1 116.36(14) . . ?
C2 N2 C1 117.00(15) . . ?
C2 N2 Mn1 120.54(12) . . ?
C1 N2 Mn1 122.41(11) . . ?

_refine_diff_density_max         0.257
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.060

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1524083'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H32 B N2 O P Ru'
_chemical_formula_sum            'C16 H32 B N2 O P Ru'
_chemical_formula_weight         411.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.4628(2)
_cell_length_b                   15.8516(3)
_cell_length_c                   16.3342(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.340(2)
_cell_angle_gamma                90
_cell_volume                     1930.68(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    6711
_cell_measurement_theta_min      3.8960
_cell_measurement_theta_max      69.3820

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    7.361
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
_oxdiff_exptl_absorpt_empirical_full_min           0.869
_oxdiff_exptl_absorpt_empirical_full_max           1.192
_oxdiff_exptl_absorpt_empirical_details
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      151(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8817
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.887
_diffrn_reflns_theta_max         69.536
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3556
_reflns_number_gt                3401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
;
_computing_cell_refinement       
;
'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
;
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2016)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+1.5168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3556
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5556(3) 0.16174(16) 0.11467(14) 0.0319(5) Uani 1 1 d . . . . .
H1A H 0.5104 0.1147 0.0808 0.048 Uiso 1 1 calc R U . . .
H1B H 0.5502 0.2139 0.0825 0.048 Uiso 1 1 calc R U . . .
H1C H 0.4817 0.1678 0.1626 0.048 Uiso 1 1 calc R U . . .
C2 C 0.7652(3) 0.08216(14) 0.19444(12) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.6293(3) 0.02727(15) 0.22360(13) 0.0301(5) Uani 1 1 d . . . . .
H3 H 0.5081 0.0347 0.2049 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6718(3) -0.03548(16) 0.27786(14) 0.0359(5) Uani 1 1 d . . . . .
H4 H 0.5803 -0.0714 0.2967 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8512(4) -0.04744(16) 0.30625(14) 0.0374(5) Uani 1 1 d . . . . .
H5 H 0.8819 -0.0917 0.3434 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9778(3) 0.00501(15) 0.27969(13) 0.0324(5) Uani 1 1 d . . . . .
H6 H 1.0984 -0.0028 0.2991 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7563(3) 0.15211(14) -0.07330(13) 0.0261(4) Uani 1 1 d . . . . .
H7 H 0.6364 0.1656 -0.0515 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7282(4) 0.15438(16) -0.16657(14) 0.0375(6) Uani 1 1 d . . . . .
H8A H 0.8359 0.1330 -0.1920 0.056 Uiso 1 1 calc R U . . .
H8B H 0.7056 0.2126 -0.1844 0.056 Uiso 1 1 calc R U . . .
H8C H 0.6253 0.1190 -0.1830 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7974(3) 0.06167(14) -0.04476(14) 0.0333(5) Uani 1 1 d . . . . .
H9A H 0.6919 0.0260 -0.0559 0.050 Uiso 1 1 calc R U . . .
H9B H 0.8275 0.0617 0.0142 0.050 Uiso 1 1 calc R U . . .
H9C H 0.8989 0.0396 -0.0743 0.050 Uiso 1 1 calc R U . . .
C10 C 1.1271(3) 0.22879(15) -0.08205(14) 0.0311(5) Uani 1 1 d . . . . .
H10 H 1.2105 0.2671 -0.0503 0.037 Uiso 1 1 calc R U . . .
C11 C 1.1291(4) 0.2598(2) -0.17106(16) 0.0452(6) Uani 1 1 d . . . . .
H11A H 1.2518 0.2572 -0.1901 0.068 Uiso 1 1 calc R U . . .
H11B H 1.0859 0.3181 -0.1741 0.068 Uiso 1 1 calc R U . . .
H11C H 1.0509 0.2238 -0.2058 0.068 Uiso 1 1 calc R U . . .
C12 C 1.2120(3) 0.14090(18) -0.07502(15) 0.0383(6) Uani 1 1 d . . . . .
H12A H 1.1481 0.1022 -0.1128 0.057 Uiso 1 1 calc R U . . .
H12B H 1.2039 0.1202 -0.0188 0.057 Uiso 1 1 calc R U . . .
H12C H 1.3382 0.1441 -0.0891 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8074(3) 0.33263(14) -0.06938(14) 0.0315(5) Uani 1 1 d . . . . .
H13 H 0.8096 0.3302 -0.1305 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6120(3) 0.34285(17) -0.04700(16) 0.0406(6) Uani 1 1 d . . . . .
H14A H 0.6035 0.3394 0.0126 0.061 Uiso 1 1 calc R U . . .
H14B H 0.5397 0.2979 -0.0730 0.061 Uiso 1 1 calc R U . . .
H14C H 0.5673 0.3978 -0.0663 0.061 Uiso 1 1 calc R U . . .
C15 C 0.9159(4) 0.40992(16) -0.04149(17) 0.0436(6) Uani 1 1 d . . . . .
H15A H 0.8688 0.4601 -0.0701 0.065 Uiso 1 1 calc R U . . .
H15B H 1.0419 0.4018 -0.0542 0.065 Uiso 1 1 calc R U . . .
H15C H 0.9066 0.4174 0.0177 0.065 Uiso 1 1 calc R U . . .
C101 C 1.1460(3) 0.29835(15) 0.10578(13) 0.0308(5) Uani 1 1 d . . . . .
B1 B 1.0814(3) 0.13161(17) 0.20042(14) 0.0274(5) Uani 1 1 d . . . . .
N1 N 0.9395(2) 0.06964(12) 0.22552(10) 0.0255(4) Uani 1 1 d . . . . .
N2 N 0.7416(2) 0.14499(11) 0.14184(10) 0.0243(4) Uani 1 1 d . . . . .
O101 O 1.2602(2) 0.34832(12) 0.10785(11) 0.0447(4) Uani 1 1 d . . . . .
P1 P 0.91072(7) 0.23366(3) -0.02902(3) 0.02173(12) Uani 1 1 d . . . . .
Ru1 Ru 0.96125(2) 0.22250(2) 0.11123(2) 0.02192(7) Uani 1 1 d . . . . .
H100 H 1.212(3) 0.1168(16) 0.2332(14) 0.030(6) Uiso 1 1 d . . . . .
H300 H 1.023(4) 0.2049(18) 0.2175(16) 0.040(7) Uiso 1 1 d . . . . .
H200 H 1.097(4) 0.1271(18) 0.1230(16) 0.040(7) Uiso 1 1 d . . . . .
H400 H 0.835(4) 0.3041(18) 0.1140(16) 0.041(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.464(3) . ?
C2 N2 1.322(3) . ?
C2 N1 1.392(3) . ?
C2 C3 1.433(3) . ?
C3 C4 1.361(3) . ?
C4 C5 1.412(4) . ?
C5 C6 1.344(3) . ?
C6 N1 1.376(3) . ?
C7 C8 1.530(3) . ?
C7 C9 1.535(3) . ?
C7 P1 1.858(2) . ?
C10 C12 1.533(3) . ?
C10 C11 1.535(3) . ?
C10 P1 1.865(2) . ?
C13 C14 1.526(3) . ?
C13 C15 1.528(3) . ?
C13 P1 1.857(2) . ?
C101 O101 1.163(3) . ?
C101 Ru1 1.834(2) . ?
B1 N1 1.513(3) . ?
B1 Ru1 2.213(3) . ?
N2 Ru1 2.1245(17) . ?
P1 Ru1 2.3133(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C2 N1 116.24(18) . . ?
N2 C2 C3 126.6(2) . . ?
N1 C2 C3 117.14(19) . . ?
C4 C3 C2 120.7(2) . . ?
C3 C4 C5 120.3(2) . . ?
C6 C5 C4 118.7(2) . . ?
C5 C6 N1 122.6(2) . . ?
C8 C7 C9 110.00(19) . . ?
C8 C7 P1 115.39(16) . . ?
C9 C7 P1 114.75(15) . . ?
C12 C10 C11 110.0(2) . . ?
C12 C10 P1 111.46(16) . . ?
C11 C10 P1 117.96(18) . . ?
C14 C13 C15 110.1(2) . . ?
C14 C13 P1 113.05(16) . . ?
C15 C13 P1 111.35(17) . . ?
O101 C101 Ru1 175.1(2) . . ?
N1 B1 Ru1 109.38(15) . . ?
C6 N1 C2 120.48(19) . . ?
C6 N1 B1 121.91(19) . . ?
C2 N1 B1 117.56(18) . . ?
C2 N2 C1 115.65(18) . . ?
C2 N2 Ru1 120.33(14) . . ?
C1 N2 Ru1 123.70(14) . . ?
C13 P1 C7 101.98(10) . . ?
C13 P1 C10 103.00(11) . . ?
C7 P1 C10 108.99(10) . . ?
C13 P1 Ru1 117.69(7) . . ?
C7 P1 Ru1 113.93(7) . . ?
C10 P1 Ru1 110.34(7) . . ?
C101 Ru1 N2 168.30(8) . . ?
C101 Ru1 B1 100.00(10) . . ?
N2 Ru1 B1 76.37(8) . . ?
C101 Ru1 P1 89.67(7) . . ?
N2 Ru1 P1 100.44(5) . . ?
B1 Ru1 P1 138.35(7) . . ?

_refine_diff_density_max         0.833
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.059

_shelxl_version_number           2014-3

